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cleanup kpt bitmask

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This commit is contained in:
Kevin Gasperich 2020-03-12 18:02:54 -05:00
parent a3195ae08a
commit 508fb9526d
1 changed files with 4 additions and 13 deletions
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17
src/bitmask/bitmasks.irp.f
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@ -78,23 +78,14 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
END_DOC END_DOC
integer :: i,j,n integer :: i,j,n
integer :: occ(elec_alpha_num) integer :: occ(elec_alpha_num)
integer :: occb(elec_beta_num)
HF_bitmask = 0_bit_kind HF_bitmask = 0_bit_kind
if (is_complex) then !if (is_complex) then
if (.False.) then
integer :: kpt,korb integer :: kpt,korb
kpt=1 kpt=1
korb=1 korb=1
do i=1,elec_beta_num do i=1,elec_alpha_num
occ(i) = korb + (kpt-1) * ao_num_per_kpt
occb(i) = korb + (kpt-1) * ao_num_per_kpt
kpt += 1
if (kpt > kpt_num) then
kpt = 1
korb += 1
endif
enddo
do i=elec_beta_num+1,elec_alpha_num
occ(i) = korb + (kpt-1) * ao_num_per_kpt occ(i) = korb + (kpt-1) * ao_num_per_kpt
kpt += 1 kpt += 1
if (kpt > kpt_num) then if (kpt > kpt_num) then
@ -109,7 +100,7 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
endif endif
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK. ! elec_alpha_num <= elec_beta_num, so occ is already OK.
call list_to_bitstring( HF_bitmask(1,2), occb, elec_beta_num, N_int) call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
END_PROVIDER END_PROVIDER